3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C27H29N5O — CID 118682259

IUPAC3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C27H29N5O/c1-18-4-2-3-5-19(18)7-11-27(33)32-24-8-10-26(32)22(13-24)17-31-25-9-6-20(12-21(25)16-30-31)23-14-28-29-15-23/h2-6,9,12,14-16,22,24,26H,7-8,10-11,13,17H2,1H3,(H,28,29)
InChIKeyVKJUJZYIIAGITO-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.75
Rot. Bonds6

About 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118682259) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118682259
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C27H29N5O/c1-18-4-2-3-5-19(18)7-11-27(33)32-24-8-10-26(32)22(13-24)17-31-25-9-6-20(12-21(25)16-30-31)23-14-28-29-15-23/h2-6,9,12,14-16,22,24,26H,7-8,10-11,13,17H2,1H3,(H,28,29)
InChIKeyVKJUJZYIIAGITO-UHFFFAOYSA-N
XLogP4.75
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118682259) is 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is Cc1ccccc1CCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is VKJUJZYIIAGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-18-4-2-3-5-19(18)7-11-27(33)32-24-8-10-26(32)22(13-24)17-31-25-9-6-20(12-21(25)16-30-31)23-14-28-29-15-23/h2-6,9,12,14-16,22,24,26H,7-8,10-11,13,17H2,1H3,(H,28,29).
What are the key properties of 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 439.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 118682259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).